5-chloro-3-[2-[N-ethyl-3-(trifluoromethyl)anilino]-2-oxoethyl]-1H-indole-2-carboxylic acid

C20H16ClF3N2O3 — CID 15991746

IUPAC5-chloro-3-[2-[N-ethyl-3-(trifluoromethyl)anilino]-2-oxoethyl]-1H-indole-2-carboxylic acid
SMILESCCN(C(=O)Cc1c(C(=O)O)[nH]c2ccc(Cl)cc12)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H16ClF3N2O3/c1-2-26(13-5-3-4-11(8-13)20(22,23)24)17(27)10-15-14-9-12(21)6-7-16(14)25-18(15)19(28)29/h3-9,25H,2,10H2,1H3,(H,28,29)
InChIKeyAIGNOEBPJVTKSC-UHFFFAOYSA-N
MW424.81 g/mol
LogP5.13
Rot. Bonds5

About 5-chloro-3-[2-[N-ethyl-3-(trifluoromethyl)anilino]-2-oxoethyl]-1H-indole-2-carboxylic acid

5-chloro-3-[2-[N-ethyl-3-(trifluoromethyl)anilino]-2-oxoethyl]-1H-indole-2-carboxylic acid (PubChem CID 15991746) has the molecular formula C20H16ClF3N2O3 and a molecular weight of 424.81 g/mol. Its IUPAC name is 5-chloro-3-[2-[N-ethyl-3-(trifluoromethyl)anilino]-2-oxoethyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-3-[2-[N-ethyl-3-(trifluoromethyl)anilino]-2-oxoethyl]-1H-indole-2-carboxylic acid
PubChem CID15991746
Molecular FormulaC20H16ClF3N2O3
Molecular Weight424.81 g/mol
Exact Mass424.08
IUPAC Name5-chloro-3-[2-[N-ethyl-3-(trifluoromethyl)anilino]-2-oxoethyl]-1H-indole-2-carboxylic acid
SMILESCCN(C(=O)Cc1c(C(=O)O)[nH]c2ccc(Cl)cc12)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H16ClF3N2O3/c1-2-26(13-5-3-4-11(8-13)20(22,23)24)17(27)10-15-14-9-12(21)6-7-16(14)25-18(15)19(28)29/h3-9,25H,2,10H2,1H3,(H,28,29)
InChIKeyAIGNOEBPJVTKSC-UHFFFAOYSA-N
XLogP5.13
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.81
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[2-[N-ethyl-3-(trifluoromethyl)anilino]-2-oxoethyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-chloro-3-[2-[N-ethyl-3-(trifluoromethyl)anilino]-2-oxoethyl]-1H-indole-2-carboxylic acid (CID 15991746) is 5-chloro-3-[2-[N-ethyl-3-(trifluoromethyl)anilino]-2-oxoethyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-chloro-3-[2-[N-ethyl-3-(trifluoromethyl)anilino]-2-oxoethyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-chloro-3-[2-[N-ethyl-3-(trifluoromethyl)anilino]-2-oxoethyl]-1H-indole-2-carboxylic acid is CCN(C(=O)Cc1c(C(=O)O)[nH]c2ccc(Cl)cc12)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-chloro-3-[2-[N-ethyl-3-(trifluoromethyl)anilino]-2-oxoethyl]-1H-indole-2-carboxylic acid?
The InChIKey is AIGNOEBPJVTKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N2O3/c1-2-26(13-5-3-4-11(8-13)20(22,23)24)17(27)10-15-14-9-12(21)6-7-16(14)25-18(15)19(28)29/h3-9,25H,2,10H2,1H3,(H,28,29).
What are the key properties of 5-chloro-3-[2-[N-ethyl-3-(trifluoromethyl)anilino]-2-oxoethyl]-1H-indole-2-carboxylic acid?
5-chloro-3-[2-[N-ethyl-3-(trifluoromethyl)anilino]-2-oxoethyl]-1H-indole-2-carboxylic acid has a molecular weight of 424.81 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[2-[N-ethyl-3-(trifluoromethyl)anilino]-2-oxoethyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 15991746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).